Multiconfiguration Pair-Density Functional Theory for Chromium(IV) Molecular Qubits

Keyphrases

• Pair Density Functional Theory 100%
• Multi-configuration 100%
• Chromium(IV) 100%
• Molecular Qubits 100%
• Zero-field Splitting Parameters 100%
• CASPT2 40%
• Singlet-triplet Gap 40%
• Multireference Methods 40%
• Second-order Perturbation Theory 20%
• Kohn-Sham Density Functional Theory 20%
• Molecular Geometry 20%
• Active Space 20%
• Pseudotetrahedral 20%
• Organometallic Complexes 20%
• Computational Protocol 20%
• Cr(IV) 20%
• Aryl Ligands 20%
• Aryl Complexes 20%
• Complete Active Space 20%

Chemistry

• Density Functional Theory 100%
• Zero Field Splitting 100%
• Quantum Dot 100%
• Multireference Method 40%
• k·p perturbation theory 20%
• Molecular Geometry 20%
• Organometallic Complexes 20%
• Perturbation Theory 20%